5281631
  -OEChem-09042103063D

 25 27  0     0  0  0  0  0  0999 V2000
   -0.0937   -1.7563    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    2.3349   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.2817    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.9616    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    0.3692   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -1.0795    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -1.0247    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    1.1127    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    0.9283   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324    1.0441   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -1.7505    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -1.8600    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    0.3135   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    0.1432   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -1.0811   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -1.2482   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    2.1304   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -2.8372    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -2.9448    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    0.6089   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099   -1.6526    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003   -1.8565   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    2.7205    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    1.9209    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281631

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.17
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
25 0.45
3 -0.53
4 -0.53
5 0.09
6 0.09
7 0.08
8 0.08
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 1 5 6 7 8 9 rings
6 5 7 10 13 15 17 rings
6 6 8 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
0050975F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1855

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15672386903150531150
10608611 8 18411979143937556640
10616163 171 18411984692972246542
10967382 1 18410856516706057798
11132069 177 18410851066424097386
11471102 20 18410569591579476422
11806522 49 18337388361193325063
12032990 46 18410860966318725615
12382932 28 18412545375145596563
13132413 78 18411420630580039228
13140716 1 18265900146590412827
13214271 11 18341608239333236278
13221675 6 18411136960896015615
14144814 61 18410575071804680835
14325111 11 18410575054672199840
15196674 1 18410855438695659750
15219456 202 18342177739296549590
15442244 35 18193555567233122402
15536298 74 18342176648617514406
16945 1 18266459995572112807
17804303 29 18341617057080514257
18186145 218 18114181878505437142
18522853 276 18411419535647896811
200 152 18059567023410005983
20510252 161 18343586213638944441
21029758 11 18342450465757272017
21267235 1 18410302410148691498
21501502 16 18338232669979887978
2334 1 18410573989594338859
23402539 116 18341603858435101830
23402655 69 18341887468400727845
23463225 33 18408886230576497494
23557571 272 18272099296474786382
23559900 14 18198338447573255750
2748010 2 18411700967532665711
3312278 4 18412265034050924968
335352 9 18050568434831386135
34934 24 18410285917532050303
474 4 17096939168764553012
4990 188 18131081407248484366
5104073 3 18410855430385320466
537710 114 18410016562884438308
53812653 166 18343017826309563320
69090 78 18343298163294241095
7364860 26 18125158487663870409
8809292 202 18188493600424672627
9709674 26 18411705378533053206

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
7.14
2.2
0.59
2.36
0.3
0
0.03
0
-0.67
0
-0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.89

> <PUBCHEM_SHAPE_VOLUME>
169.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$